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##############################################################################
# Copyright (c) 2013-2017, Lawrence Livermore National Security, LLC.
# Produced at the Lawrence Livermore National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/spack/spack
# Please also see the NOTICE and LICENSE files for our notice and the LGPL.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License (as
# published by the Free Software Foundation) version 2.1, February 1999.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
from spack import *
class Siesta(Package):
"""SIESTA performs electronic structure calculations and ab initio molecular
dynamics simulations of molecules and solids."""
homepage = "https://departments.icmab.es/leem/siesta/"
url = "https://launchpad.net/siesta/4.0/4.0.1/+download/siesta-4.0.1.tar.gz"
version('4.0.1', '5cb60ce068f2f6e84fa9184ffca94c08')
patch('configure.patch')
depends_on('mpi')
depends_on('blas')
depends_on('lapack')
depends_on('scalapack')
depends_on('netcdf')
depends_on('netcdf-fortran')
phases = ['configure', 'build', 'install']
def configure(self, spec, prefix):
sh = which('sh')
configure_args = ['--enable-mpi',
'--with-blas=%s' % spec['blas'].libs,
'--with-lapack=%s' % spec['lapack'].libs,
# need to include BLAS below because Intel MKL's
# BLACS depends on BLAS, otherwise the compiler
# test fails
'--with-blacs=%s' % (spec['scalapack'].libs +
spec['blas'].libs),
'--with-scalapack=%s' % spec['scalapack'].libs,
'--with-netcdf=%s' % (spec['netcdf-fortran'].libs +
spec['netcdf'].libs),
# need to specify MPIFC explicitly below, otherwise
# Intel's mpiifort is not found
'MPIFC=%s' % spec['mpi'].mpifc
]
with working_dir('Obj'):
sh('../Src/configure', *configure_args)
sh('../Src/obj_setup.sh')
with working_dir('Obj_trans', create=True):
sh('../Src/configure', *configure_args)
sh('../Src/obj_setup.sh')
def build(self, spec, prefix):
with working_dir('Obj'):
make(parallel=False)
with working_dir('Obj_trans'):
make('transiesta', parallel=False)
def install(self, spec, prefix):
mkdir(prefix.bin)
with working_dir('Obj'):
install('siesta', prefix.bin)
with working_dir('Obj_trans'):
install('transiesta', prefix.bin)
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